2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one

C20H21ClN2O2S2 — CID 122131951

IUPAC2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SC(c2ccc(Cl)cc2)C2CCOCC2)nc2ccsc2c1=O
InChIInChI=1S/C20H21ClN2O2S2/c1-2-23-19(24)18-16(9-12-26-18)22-20(23)27-17(14-7-10-25-11-8-14)13-3-5-15(21)6-4-13/h3-6,9,12,14,17H,2,7-8,10-11H2,1H3
InChIKeyREZSMAGRMIGHEZ-UHFFFAOYSA-N
MW420.99 g/mol
LogP5.39
Rot. Bonds5

About 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one

2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one (PubChem CID 122131951) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
PubChem CID122131951
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC Name2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SC(c2ccc(Cl)cc2)C2CCOCC2)nc2ccsc2c1=O
InChIInChI=1S/C20H21ClN2O2S2/c1-2-23-19(24)18-16(9-12-26-18)22-20(23)27-17(14-7-10-25-11-8-14)13-3-5-15(21)6-4-13/h3-6,9,12,14,17H,2,7-8,10-11H2,1H3
InChIKeyREZSMAGRMIGHEZ-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-methyl-2-[1-(oxan-4-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 126816996
2-[3-(4-chlorophenoxy)propylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 55574766
3-ethyl-2-propylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 3484012
N-cyclopropyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198363
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 46567799
3-ethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 55573916
N-(3-chloro-4-fluorophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46567878
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567768
1-[2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 38663357
N,N-diethyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 55574473
3-ethyl-2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 35197962
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 35200691

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one (CID 122131951) is 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one is CCn1c(SC(c2ccc(Cl)cc2)C2CCOCC2)nc2ccsc2c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is REZSMAGRMIGHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c1-2-23-19(24)18-16(9-12-26-18)22-20(23)27-17(14-7-10-25-11-8-14)13-3-5-15(21)6-4-13/h3-6,9,12,14,17H,2,7-8,10-11H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one?
2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 420.99 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(oxan-4-yl)methyl]sulfanyl-3-ethylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 122131951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).